Ligand profile

ZINC25886029

Virtual-screening candidate from ZINC.

Bound to: KP13_03933 — Pirin-like protein

Via homolog UniProt O00625 Formula C₂₄H₂₂N₄O₅
Tanimoto 0.64
Mol. weight 446.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25886029
UniProt (similar protein)
O00625
Tanimoto
0.643
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.46 Da
LogP (Crippen) 3.76
H-bond donors 4
H-bond acceptors 5
TPSA 131.78 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.12
Formula C₂₄H₂₂N₄O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 131.8
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.5
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 131.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C(=O)Nc2ccc(NC(N)=O)cc2)cc1NC(=O)c1ccc2c(c1)OCCO2
InChI 
InChI=1S/C24H22N4O5/c1-14-2-3-15(22(29)26-17-5-7-18(8-6-17)27-24(25)31)12-19(14)28-23(30)16-4-9-20-21(13-16)33-11-10-32-20/h2-9,12-13H,10-11H2,1H3,(H,26,29)(H,28,30)(H3,25,27,31)
InChIKey 
JFFSEAPBJRQCND-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
FJH
Homolog
O00625

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03933.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 10

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)